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Activity Number:
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356
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Type:
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Invited
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Date/Time:
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Wednesday, August 1, 2007 : 8:30 AM to 10:20 AM
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Sponsor:
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Section on Physical and Engineering Sciences
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| Abstract - #308039 |
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Title:
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Projects in the Michigan Alliance for Cheminformatic Research
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Author(s):
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Kerby Shedden*+
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Companies:
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University of Michigan
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Address:
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439 West Hall, 1085 South University , Ann Arbor , MI, 48109,
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Keywords:
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cheminformatics
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Abstract:
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I will discuss several research projects in the Michigan Alliance for Chemoinformatic Exploration (MACE). ChemReader is a machine vision approach to extracting chemical structures from diagrams of small molecules appearing in the scientific literature, a key step in annotating chemical databases with literature references. In contrast to other approaches to this problem, ChemReader uses empirically derived chemical intelligence to identify image features that are both accurately resolvable, and highly informative for indexing a specific chemical database (in this case, NCBI's PubChem database). I will also discuss a mathematical transport model that we have developed to characterize large sets of small molecules according to their cell permeability and cellular accumulation properties. Finally, I will discuss ongoing work on multivariate analysis of PubChem biological assay data.
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- The address information is for the authors that have a + after their name.
- Authors who are presenting talks have a * after their name.
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